[(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate

C18H34O3Si — CID 102401488

IUPAC[(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate
SMILESC=CCCC(=O)O[C@@H](CC=C)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-9-11-13-17(19)20-16(12-10-2)14-15(3)21-22(7,8)18(4,5)6/h9-10,15-16H,1-2,11-14H2,3-8H3/t15-,16-/m0/s1
InChIKeyIILVLYVFDJNNII-HOTGVXAUSA-N
MW326.55 g/mol
LogP5.24
Rot. Bonds10

About [(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate

[(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate (PubChem CID 102401488) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is [(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate.

Molecular Properties

Compound Name[(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate
PubChem CID102401488
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name[(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate
SMILESC=CCCC(=O)O[C@@H](CC=C)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-9-11-13-17(19)20-16(12-10-2)14-15(3)21-22(7,8)18(4,5)6/h9-10,15-16H,1-2,11-14H2,3-8H3/t15-,16-/m0/s1
InChIKeyIILVLYVFDJNNII-HOTGVXAUSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate?
The IUPAC name of [(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate (CID 102401488) is [(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate.
What is the SMILES notation for [(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate?
The canonical SMILES for [(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate is C=CCCC(=O)O[C@@H](CC=C)C[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate?
The InChIKey is IILVLYVFDJNNII-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-9-11-13-17(19)20-16(12-10-2)14-15(3)21-22(7,8)18(4,5)6/h9-10,15-16H,1-2,11-14H2,3-8H3/t15-,16-/m0/s1.
What are the key properties of [(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate?
[(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate has a molecular weight of 326.55 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] pent-4-enoate is sourced from PubChem (CID 102401488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).